CID 146036829

Pc(17:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C47H87NO8P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,28,30,45H,6-13,15,17-19,21,23,26-27,29,31-44H2,1-5H3/p+1/b16-14-,22-20-,25-24-,30-28-/t45-/m1/s1/i43D2,44D2,45D
InChIKey
LGPGBPOGXNRFFI-XQEWOMBFSA-O
Compound name
2-[hydroxy-[(2R)-1,1,2,3,3-pentadeuterio-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-heptadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

829.6483 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.65558 288.1
[M+Na]+ 852.63752 288.7
[M-H]- 828.64102 285.1
[M+NH4]+ 847.68212 297.7
[M+K]+ 868.61146 295.3
[M+H-H2O]+ 812.64556 267.6
[M+HCOO]- 874.64650 299.1
[M+CH3COO]- 888.66215 296.9
[M+Na-2H]- 850.62297 266.9
[M]+ 829.64775 291.4
[M]- 829.64885 291.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.